(2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide

C23H29Br2N3O4S — CID 100733093

IUPAC(2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O
InChIInChI=1S/C23H29Br2N3O4S/c1-16(2)13-26-23(30)17(3)27(14-18-8-10-19(24)11-9-18)22(29)15-28(33(4,31)32)21-7-5-6-20(25)12-21/h5-12,16-17H,13-15H2,1-4H3,(H,26,30)/t17-/m0/s1
InChIKeyFEBPKEBKZIUDNY-KRWDZBQOSA-N
MW603.38 g/mol
LogP4.17
Rot. Bonds10

About (2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide

(2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 100733093) has the molecular formula C23H29Br2N3O4S and a molecular weight of 603.38 g/mol. Its IUPAC name is (2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID100733093
Molecular FormulaC23H29Br2N3O4S
Molecular Weight603.38 g/mol
Exact Mass601.02
IUPAC Name(2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O
InChIInChI=1S/C23H29Br2N3O4S/c1-16(2)13-26-23(30)17(3)27(14-18-8-10-19(24)11-9-18)22(29)15-28(33(4,31)32)21-7-5-6-20(25)12-21/h5-12,16-17H,13-15H2,1-4H3,(H,26,30)/t17-/m0/s1
InChIKeyFEBPKEBKZIUDNY-KRWDZBQOSA-N
XLogP4.17
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.38
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(4-bromophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 125090569
(2R)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100715177
(2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125076190
2-[(4-bromophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211637
(2S)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100732915
2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132752952
2-[(3-bromophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211362
(2S)-2-[(3-bromophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100726897
2-[(4-bromophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132622738
(2S)-2-[(4-bromophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100733718
(2S)-2-[(3-bromophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100727212
(2R)-2-[(3-bromophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100727205

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of (2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide (CID 100733093) is (2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for (2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for (2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide is CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is FEBPKEBKZIUDNY-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H29Br2N3O4S/c1-16(2)13-26-23(30)17(3)27(14-18-8-10-19(24)11-9-18)22(29)15-28(33(4,31)32)21-7-5-6-20(25)12-21/h5-12,16-17H,13-15H2,1-4H3,(H,26,30)/t17-/m0/s1.
What are the key properties of (2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
(2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 603.38 g/mol, XLogP of 4.17, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 100733093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).